Pressure effect on the structural, electronic, mechanical, optical and thermal properties of Ga2TiX6 (X = Cl, Br): A DFT simulation

Abstract

The pressure effect on the physical properties of Ga2TiX6(X = Cl, Br) has been carried out through density function theory (DFT) accomplished via CASTEP guidelines. At ambient condition the structural aspects of Ga2TiX6(X = Cl, Br) show well accord with the previous theoretical data. A dramatically decrease of lattice constants, cell volumes and bond length with pressure is perceived. The negative enthalpy energy ensured the chemical formation of Ga2TiX6(X = Cl, Br). The positive stiffness constants (Cij) ensure the mechanical stability of Ga2TiX6(X = Cl, Br) at ambient and hydrostatic pressure. Moreover, the fundamental polycrystalline factors of phases Ga2TiX6(X = Cl, Br) such as bulk, shear and Young’s moduli, Poisson’s and Pugh’s fraction, machinability index as well as hardness of these materials have been calculated and discussed at ambient and hydrostatic pressure. Having very low values of bulk modulus (<100 GPa) they can be considered as soft materials. The increase of machinable index with pressure ensure the high lubricating properties, low friction, and high plastic strain of Ga2TiX6(X = Cl, Br) and also ensure their possible industrial applications. Band structure analysis ensure the semiconducting nature of Ga2TiX6(X = Cl, Br) at ambient condition but the semiconducting nature shift to metallic manner at 55 GPa and 65 Gpa respectively. The decrease of total density of states is observed at high pressure. The creation of new bond at high pressure is also observed in materials Ga2TiX6(X = Cl, Br). The investigated optical features ensured that the studied phases can be used in UV photodiodes, and UV light emitters since they revel intense peaks at UV region. Very low Debye temperature, melting temperature and thermal conductivity are observed at ambient condition which ensures that the compounds Ga2TiX6(X = Cl, Br) can be used as thermal barrier coating materials (TBC).